Li2MgNi3O8
Li2MgNi3O8 is a metastable semiconducting lithium transition-metal oxide used in advanced materials research for energy storage applications.
About Li2MgNi3O8
Li2MgNi3O8 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized configuration within the broader family of lithium-based oxide materials, offering unique structural insights for researchers investigating ion-conducting frameworks.
Its significance lies in the substitution of magnesium into the transition-metal lattice, which influences the local coordination environment and potential electrochemical performance. This compound is primarily studied in the context of high-energy density storage systems where structural stability and electronic properties are critical for next-generation performance.
Key Properties
Cross-validated computational properties for Li2MgNi3O8, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2MgNi3O8. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2MgNi3O8, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.39 | 0.0234 | -1.508 | — |
| C2/m (No. 12) | monoclinic | 0.81 | 0.0646 | -5.865 | 4.19 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.33 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.19 |
Applications
Where Li2MgNi3O8 is used.
Frequently Asked Questions
Common questions about Li2MgNi3O8, answered from cross-validated data.
What is Li2MgNi3O8?
Li2MgNi3O8 is a metastable semiconducting lithium transition-metal oxide used in advanced materials research for energy storage applications.
What is Li2MgNi3O8 used for?
What is the band gap of Li2MgNi3O8?
Is Li2MgNi3O8 a metal, semiconductor, or insulator?
Is Li2MgNi3O8 thermodynamically stable?
What is the crystal structure of Li2MgNi3O8?
How many polymorphs of Li2MgNi3O8 are known?
What elements does Li2MgNi3O8 contain?
Where does the data for Li2MgNi3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, Li2MgNi3O8 occupies a distinct niche compared to more conventional materials like LiCoO2 or LiNiO2. While those common cathodes are widely utilized for their robust cycling capabilities, Li2MgNi3O8 serves as a focus for exploring metastable structural variations that deviate from the standard layered architectures found in commercially established battery chemistries.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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